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PUBCHEM-ZINC02929672

 MMsINC code: MMs02961381
Type: Neutral
Formula: C25H27FN2O3
SMILES:   Fc1ccc(cc1)-c1n(CCC(=O)Nc2cc(cc(c2)C)C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C25H27FN2O3/c1-5-31-25(30)22-15-23(19-6-8-20(26)9-7-19)28(18(22)4)11-10-24(29)27-21-13-16(2)12-17(3)14-21/h6-9,12-15H,5,10-11H2,1-4H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.5 g/mol  logS: -6.26079  SlogP: 5.69136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629682  Sterimol/B1: 3.72598  Sterimol/B2: 3.76664  Sterimol/B3: 5.38752
  Sterimol/B4: 8.7021  Sterimol/L: 20.8703 
 
 Surface and Volume Properties
  Accessible surface: 751.847  Positive charged surface: 455.742  Negative charged surface: 296.104  Volume: 416.25
  Hydrophobic surface: 648.559  Hydrophilic surface: 103.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.